Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Fluorine patterning of graphene : Effects of fluorine content and temperature. / Yamaletdinov, Ruslan D.; Nikiforov, Yaroslav A.; Bulusheva, Lyubov G. и др.
в: Nanoscale, Том 13, № 2, 14.01.2021, стр. 1206-1212.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Fluorine patterning of graphene
T2 - Effects of fluorine content and temperature
AU - Yamaletdinov, Ruslan D.
AU - Nikiforov, Yaroslav A.
AU - Bulusheva, Lyubov G.
AU - Okotrub, Alexander V.
N1 - Funding Information: The reported study was funded by RFBR, project number 19-32-60012. Publisher Copyright: © The Royal Society of Chemistry. Copyright: Copyright 2021 Elsevier B.V., All rights reserved.
PY - 2021/1/14
Y1 - 2021/1/14
N2 - In this paper we present a successful approach for the generation of partially fluorinated graphene structures. A computationally simple model optimized on a large density functional theory dataset quickly and precisely predicts experimentally observed structures. From the analysis of the structural diversity of fluorinated graphene in a wide range of synthesis temperatures, the general structural patterns are identified and the conditions for their achievement are determined. In addition, to facilitate further studies of fluorinated graphene, we present a ready-to-use GenCF code that implements the described structure generator. This journal is
AB - In this paper we present a successful approach for the generation of partially fluorinated graphene structures. A computationally simple model optimized on a large density functional theory dataset quickly and precisely predicts experimentally observed structures. From the analysis of the structural diversity of fluorinated graphene in a wide range of synthesis temperatures, the general structural patterns are identified and the conditions for their achievement are determined. In addition, to facilitate further studies of fluorinated graphene, we present a ready-to-use GenCF code that implements the described structure generator. This journal is
KW - ELECTRONIC-STRUCTURE
KW - QUANTUM-CHEMISTRY
KW - GRAPHITE
UR - http://www.scopus.com/inward/record.url?scp=85099779492&partnerID=8YFLogxK
U2 - 10.1039/d0nr06325h
DO - 10.1039/d0nr06325h
M3 - Article
C2 - 33404033
AN - SCOPUS:85099779492
VL - 13
SP - 1206
EP - 1212
JO - Nanoscale
JF - Nanoscale
SN - 2040-3364
IS - 2
ER -
ID: 27641688